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Scrutinizing the stability and exploring the dependence of thermoelectric properties on band structure of 3d-3d metal-based double perovskites Ba(2)FeNiO(6) and Ba(2)CoNiO(6)
Through the conventional DFT computation, we have designed new oxide double perovskites Ba(2)FeNiO(6) and Ba(2)CoNiO(6). The structural and thermodynamic stabilities are predicted by optimizing the crystal structure and evaluation of enthalpy of formation, respectively. Then by using the optimized l...
| Autores principales: | , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
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Nature Publishing Group UK
2021
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8131693/ https://www.ncbi.nlm.nih.gov/pubmed/34006953 http://dx.doi.org/10.1038/s41598-021-90027-7 |